3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide

C29H37BrN2O2 — CID 160543425

IUPAC3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
SMILESCOCCOCC[N+]1(C)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31.[Br-]
InChIInChI=1S/C29H37N2O2.BrH/c1-31(15-16-33-18-17-32-2)26-13-14-28(26)20-23(19-27(28)31)21-29(22-30,24-9-5-3-6-10-24)25-11-7-4-8-12-25;/h3-12,23,26-27H,13-21H2,1-2H3;1H/q+1;/p-1/t23-,26-,27-,28?,31?;/m0./s1
InChIKeyDOABEOPBQRJCAQ-BGPJHOBSSA-M
MW525.53 g/mol
LogP1.94
Rot. Bonds10

About 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide

3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide (PubChem CID 160543425) has the molecular formula C29H37BrN2O2 and a molecular weight of 525.53 g/mol. Its IUPAC name is 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide.

Molecular Properties

Compound Name3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
PubChem CID160543425
Molecular FormulaC29H37BrN2O2
Molecular Weight525.53 g/mol
Exact Mass524.20
IUPAC Name3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide
SMILESCOCCOCC[N+]1(C)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31.[Br-]
InChIInChI=1S/C29H37N2O2.BrH/c1-31(15-16-33-18-17-32-2)26-13-14-28(26)20-23(19-27(28)31)21-29(22-30,24-9-5-3-6-10-24)25-11-7-4-8-12-25;/h3-12,23,26-27H,13-21H2,1-2H3;1H/q+1;/p-1/t23-,26-,27-,28?,31?;/m0./s1
InChIKeyDOABEOPBQRJCAQ-BGPJHOBSSA-M
XLogP1.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide?
The IUPAC name of 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide (CID 160543425) is 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide.
What is the SMILES notation for 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide?
The canonical SMILES for 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide is COCCOCC[N+]1(C)[C@H]2CCC23C[C@@H](CC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]31.[Br-].
What is the InChIKey of 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide?
The InChIKey is DOABEOPBQRJCAQ-BGPJHOBSSA-M. The full InChI is InChI=1S/C29H37N2O2.BrH/c1-31(15-16-33-18-17-32-2)26-13-14-28(26)20-23(19-27(28)31)21-29(22-30,24-9-5-3-6-10-24)25-11-7-4-8-12-25;/h3-12,23,26-27H,13-21H2,1-2H3;1H/q+1;/p-1/t23-,26-,27-,28?,31?;/m0./s1.
What are the key properties of 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide?
3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide has a molecular weight of 525.53 g/mol, XLogP of 1.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,6S,8S)-5-[2-(2-methoxyethoxy)ethyl]-5-methyl-5-azoniatricyclo[4.3.0.01,4]nonan-8-yl]-2,2-diphenylpropanenitrile bromide is sourced from PubChem (CID 160543425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).